Information card for entry 4029970

Structure parameters

• Formula: C21 H24 O2
• Calculated formula: C21 H24 O2
• SMILES: O=C1C(=C(\O)CC23CC4CC(C3)CC(C2)C4)/Cc2ccccc12
• Title of publication: (CF3CO)2O/CF3SO3H-mediated synthesis of 1,3-diketones from carboxylic acids and aromatic ketones.
• Authors of publication: Kim, JungKeun; Shokova, Elvira; Tafeenko, Victor; Kovalev, Vladimir
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 2270 - 2278
• a: 6.5776 ± 0.0003 Å
• b: 7.4148 ± 0.0003 Å
• c: 17.7488 ± 0.0009 Å
• α: 100.413 ± 0.004°
• β: 92.503 ± 0.004°
• γ: 104.794 ± 0.004°
• Cell volume: 819.48 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 1.54086 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No